element(s): ['Na'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.669', '1.6326519'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.669, 0, 0], [-1.8345, 3.1774472064851, 0], [0, 0, 5.9902]] ========================================= Step Time Energy fmax BFGS: 0 15:01:58 -1.921984 0.3868 BFGS: 1 15:01:58 -1.928187 0.3663 BFGS: 2 15:01:58 -1.972237 0.2283 BFGS: 3 15:01:58 -1.995948 0.0907 BFGS: 4 15:01:58 -2.001634 0.0330 BFGS: 5 15:01:58 -2.001908 0.0111 BFGS: 6 15:01:58 -2.001911 0.0118 BFGS: 7 15:01:58 -2.001926 0.0128 BFGS: 8 15:01:58 -2.001948 0.0119 BFGS: 9 15:01:58 -2.001976 0.0076 BFGS: 10 15:01:58 -2.001991 0.0024 BFGS: 11 15:01:58 -2.001994 0.0006 BFGS: 12 15:01:58 -2.001995 0.0001 BFGS: 13 15:01:58 -2.001995 0.0000 BFGS: 14 15:01:58 -2.001995 0.0000 BFGS: 15 15:01:58 -2.001995 0.0000 Minimization converged after 15 steps. Maximum force component: 4.037446605460341e-33 eV/Angstrom Maximum stress component: 7.704322331465196e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.9306789986313433, 2.5347007289084645e-18, -1.4131304125436825e-36], [-1.9653394993156716, 3.4040678669367233, -2.554779774256675e-36], [-6.245594717045126e-36, -1.7782282432590855e-35, 6.45668888024639]]) forces = [[-4.03744661e-33 1.74826566e-33 -2.23451094e-70] [ 5.60308273e-50 1.74826566e-33 -1.67496586e-69]] stress = [ 7.70432233e-11 7.70432233e-11 2.73169959e-11 -5.60805662e-34 1.45872210e-46 1.47624595e-27] energy per atom = -1.0009972671942053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0